data_AMU
# 
_chem_comp.id                                    AMU 
_chem_comp.name                                  "BETA-N-ACETYLMURAMIC ACID" 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C11 H19 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        293.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AMU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1D0K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
AMU C1   C1   C 0 1 N N R 3.559  20.977 11.230 -1.394 0.451  -1.565 C1   AMU 1  
AMU C2   C2   C 0 1 N N R 3.379  22.460 11.489 -0.851 -0.137 -0.260 C2   AMU 2  
AMU C3   C3   C 0 1 N N R 4.663  23.332 11.476 0.660  0.106  -0.194 C3   AMU 3  
AMU C4   C4   C 0 1 N N S 5.710  22.651 12.360 1.304  -0.434 -1.475 C4   AMU 4  
AMU C5   C5   C 0 1 N N R 5.882  21.162 11.889 0.598  0.179  -2.686 C5   AMU 5  
AMU C6   C6   C 0 1 N N N 6.885  20.387 12.722 1.255  -0.329 -3.971 C6   AMU 6  
AMU C7   C7   C 0 1 N N N 1.372  23.564 10.510 -2.647 -0.011 1.381  C7   AMU 7  
AMU C8   C8   C 0 1 N N N 0.806  24.014 9.177  -3.324 0.652  2.553  C8   AMU 8  
AMU C9   C9   C 0 1 N N R 3.954  25.666 11.141 1.409  0.416  1.952  C9   AMU 9  
AMU C10  C10  C 0 1 N N N 2.819  26.554 11.635 1.262  -0.218 3.310  C10  AMU 10 
AMU C11  C11  C 0 1 N N N 5.212  26.479 10.864 2.814  1.006  1.814  C11  AMU 11 
AMU O1   O1   O 0 1 N N N 2.357  20.350 11.634 -2.808 0.252  -1.623 O1   AMU 12 
AMU O3   O3   O 0 1 N N N 4.174  24.560 12.027 1.205  -0.570 0.939  O3   AMU 13 
AMU O4   O4   O 0 1 N N N 6.956  23.349 12.359 2.689  -0.084 -1.499 O4   AMU 14 
AMU O5   O5   O 0 1 N N N 4.635  20.485 11.999 -0.779 -0.190 -2.681 O5   AMU 15 
AMU O6   O6   O 0 1 N N N 6.259  20.015 13.938 0.596  0.242  -5.102 O6   AMU 16 
AMU O7   O7   O 0 1 N N N 0.790  23.733 11.583 -3.126 -1.011 0.891  O7   AMU 17 
AMU O10  O10  O 0 1 N N N 2.407  27.485 10.945 1.009  -1.396 3.402  O10  AMU 18 
AMU O11  O11  O 0 1 N Y N 2.281  26.213 12.804 1.412  0.523  4.418  O11  AMU 19 
AMU N2   N2   N 0 1 N N N 2.566  22.994 10.414 -1.509 0.507  0.878  N2   AMU 20 
AMU H1   H1   H 0 1 N N N 3.779  20.777 10.155 -1.176 1.519  -1.597 H1   AMU 21 
AMU H2   H2   H 0 1 N N N 2.949  22.513 12.516 -1.046 -1.209 -0.235 H2   AMU 22 
AMU H3   H3   H 0 1 N N N 5.156  23.484 10.487 0.855  1.175  -0.110 H3   AMU 23 
AMU H4   H4   H 0 1 N N N 5.352  22.667 13.415 1.202  -1.519 -1.505 H4   AMU 24 
AMU H5   H5   H 0 1 N N N 6.250  21.206 10.837 0.682  1.265  -2.642 H5   AMU 25 
AMU H61  1H6  H 0 1 N N N 7.314  19.515 12.175 2.307  -0.043 -3.979 H61  AMU 26 
AMU H62  2H6  H 0 1 N N N 7.835  20.948 12.882 1.174  -1.416 -4.014 H62  AMU 27 
AMU H81  1H8  H 0 1 N N N 1.332  23.861 8.206  -4.222 0.093  2.817  H81  AMU 28 
AMU H82  2H8  H 0 1 N N N -0.209 23.563 9.078  -2.643 0.668  3.404  H82  AMU 29 
AMU H83  3H8  H 0 1 N N N 0.578  25.102 9.263  -3.596 1.673  2.285  H83  AMU 30 
AMU H9   H9   H 0 1 N N N 3.652  25.221 10.163 0.670  1.209  1.840  H9   AMU 31 
AMU H111 1H11 H 0 0 N N N 6.042  25.829 10.502 3.554  0.216  1.941  H111 AMU 32 
AMU H112 2H11 H 0 0 N N N 5.010  27.316 10.156 2.925  1.452  0.825  H112 AMU 33 
AMU H113 3H11 H 0 0 N N N 5.517  27.076 11.754 2.964  1.770  2.576  H113 AMU 34 
AMU HO1  HO1  H 0 1 N N N 2.469  19.420 11.471 -3.111 0.642  -2.454 HO1  AMU 35 
AMU HO4  HO4  H 0 1 N N N 7.606  22.926 12.907 3.054  -0.443 -2.319 HO4  AMU 36 
AMU HO6  HO6  H 0 1 N N N 6.887  19.529 14.459 1.040  -0.103 -5.888 HO6  AMU 37 
AMU HO11 HO11 H 0 0 N N N 1.573  26.766 13.112 1.318  0.116  5.290  HO11 AMU 38 
AMU HN2  HN2  H 0 1 N N N 2.881  22.964 9.444  -1.126 1.308  1.270  HN2  AMU 39 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
AMU C1  C2   SING N N 1  
AMU C1  O1   SING N N 2  
AMU C1  O5   SING N N 3  
AMU C1  H1   SING N N 4  
AMU C2  C3   SING N N 5  
AMU C2  N2   SING N N 6  
AMU C2  H2   SING N N 7  
AMU C3  C4   SING N N 8  
AMU C3  O3   SING N N 9  
AMU C3  H3   SING N N 10 
AMU C4  C5   SING N N 11 
AMU C4  O4   SING N N 12 
AMU C4  H4   SING N N 13 
AMU C5  C6   SING N N 14 
AMU C5  O5   SING N N 15 
AMU C5  H5   SING N N 16 
AMU C6  O6   SING N N 17 
AMU C6  H61  SING N N 18 
AMU C6  H62  SING N N 19 
AMU C7  C8   SING N N 20 
AMU C7  O7   DOUB N N 21 
AMU C7  N2   SING N N 22 
AMU C8  H81  SING N N 23 
AMU C8  H82  SING N N 24 
AMU C8  H83  SING N N 25 
AMU C9  C10  SING N N 26 
AMU C9  C11  SING N N 27 
AMU C9  O3   SING N N 28 
AMU C9  H9   SING N N 29 
AMU C10 O10  DOUB N N 30 
AMU C10 O11  SING N N 31 
AMU C11 H111 SING N N 32 
AMU C11 H112 SING N N 33 
AMU C11 H113 SING N N 34 
AMU O1  HO1  SING N N 35 
AMU O4  HO4  SING N N 36 
AMU O6  HO6  SING N N 37 
AMU O11 HO11 SING N N 38 
AMU N2  HN2  SING N N 39 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
AMU SMILES           ACDLabs              10.04 O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C                                                                                                                         
AMU InChI            InChI                1.02b InChI=1/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1/f/h12,16H 
AMU InChIKey         InChI                1.02b MNLRQHMNZILYPY-BPMSXNDIDB                                                                                                                                    
AMU SMILES_CANONICAL CACTVS               3.341 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O                                                                                             
AMU SMILES           CACTVS               3.341 C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O                                                                                                       
AMU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C                                                                                              
AMU SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C                                                                                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
AMU "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose                            
AMU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid" 
# 
